2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(3-propan-2-ylphenyl)propanoic acid

C28H29NO4 — CID 155695169

IUPAC2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(3-propan-2-ylphenyl)propanoic acid
SMILESCC(C)c1cccc(CC(C(=O)O)N(C)C(=O)OCC2c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C28H29NO4/c1-18(2)20-10-8-9-19(15-20)16-26(27(30)31)29(3)28(32)33-17-25-23-13-6-4-11-21(23)22-12-5-7-14-24(22)25/h4-15,18,25-26H,16-17H2,1-3H3,(H,30,31)
InChIKeyKNQKOMZVIBUDFI-UHFFFAOYSA-N
MW443.54 g/mol
LogP5.69
Rot. Bonds7

About 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(3-propan-2-ylphenyl)propanoic acid

2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(3-propan-2-ylphenyl)propanoic acid (PubChem CID 155695169) has the molecular formula C28H29NO4 and a molecular weight of 443.54 g/mol. Its IUPAC name is 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(3-propan-2-ylphenyl)propanoic acid.

Molecular Properties

Compound Name2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(3-propan-2-ylphenyl)propanoic acid
PubChem CID155695169
Molecular FormulaC28H29NO4
Molecular Weight443.54 g/mol
Exact Mass443.21
IUPAC Name2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(3-propan-2-ylphenyl)propanoic acid
SMILESCC(C)c1cccc(CC(C(=O)O)N(C)C(=O)OCC2c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C28H29NO4/c1-18(2)20-10-8-9-19(15-20)16-26(27(30)31)29(3)28(32)33-17-25-23-13-6-4-11-21(23)22-12-5-7-14-24(22)25/h4-15,18,25-26H,16-17H2,1-3H3,(H,30,31)
InChIKeyKNQKOMZVIBUDFI-UHFFFAOYSA-N
XLogP5.69
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.54
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-naphthalen-2-ylpropanoic acid
CID 54171762
(2S)-2-[[(2S)-2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoic acid
CID 175971001
(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(2-oxo-1H-pyridin-4-yl)propanoic acid
CID 172529478
2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 73090543
2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-[3-fluoro-4-(trifluoromethyl)phenyl]propanoic acid
CID 155695299
3-(5-chloro-3-pyridinyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid
CID 155695585
2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(6-methyl-3-pyridinyl)propanoic acid
CID 155695232
(2S)-4-amino-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxobutanoic acid
CID 122173727
2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(6-fluoro-3-pyridinyl)propanoic acid
CID 174175763
(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-(3-fluorophenyl)pentanoic acid
CID 177277665
tert-butyl 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(3-fluorophenyl)propanoate
CID 155695392
(2,3,4,5,6-pentafluorophenyl) (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-phenylpropanoate
CID 146680015

Frequently Asked Questions

What is the IUPAC name of 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(3-propan-2-ylphenyl)propanoic acid?
The IUPAC name of 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(3-propan-2-ylphenyl)propanoic acid (CID 155695169) is 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(3-propan-2-ylphenyl)propanoic acid.
What is the SMILES notation for 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(3-propan-2-ylphenyl)propanoic acid?
The canonical SMILES for 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(3-propan-2-ylphenyl)propanoic acid is CC(C)c1cccc(CC(C(=O)O)N(C)C(=O)OCC2c3ccccc3-c3ccccc32)c1.
What is the InChIKey of 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(3-propan-2-ylphenyl)propanoic acid?
The InChIKey is KNQKOMZVIBUDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO4/c1-18(2)20-10-8-9-19(15-20)16-26(27(30)31)29(3)28(32)33-17-25-23-13-6-4-11-21(23)22-12-5-7-14-24(22)25/h4-15,18,25-26H,16-17H2,1-3H3,(H,30,31).
What are the key properties of 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(3-propan-2-ylphenyl)propanoic acid?
2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(3-propan-2-ylphenyl)propanoic acid has a molecular weight of 443.54 g/mol, XLogP of 5.69, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(3-propan-2-ylphenyl)propanoic acid is sourced from PubChem (CID 155695169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).